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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627308_bgbmin.cif
# energy = 0.049171
#FD = 21.81 T-atoms/1000 Angstroms^3

_cell_length_a           14.0109
_cell_length_b           6.8412
_cell_length_c           7.3241
_cell_angle_alpha        140.2163
_cell_angle_beta         104.3198
_cell_angle_gamma        111.8538
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24911 0.53094 0.51852
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.26611 0.43507 0.66326
O O_12_2 0.27903 0.35336 0.24844
O O_12_3 0.45998 0.36917 0.19616
Si Si2 0.50000 0.15585 0.41207
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.049171

_iza_sc_FrameworkDensity = 21.814186

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 14.010913362 6.841200481 7.324063404 2.447235505 1.820723568 1.952216730 0.249111101 0.530937784 0.518524706 0.499999702 0.155847417 0.412071517 0.266107583 0.435070455 0.663262629 0.279031321 0.353364693 0.248442048 0.459982078 0.369167307 0.196164786 0.049170719
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 4 1
# 0 22 1
# 0 26 1
# 1 19 1

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2_2_627308 Dupes Run TOTOPOL

CIF file